N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-5-[(4-methyl-2-nitrophenoxy)methyl]furan-2-carboxamide

C25H19F5N4O5 — CID 4161838

IUPACN-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-5-[(4-methyl-2-nitrophenoxy)methyl]furan-2-carboxamide
SMILESCc1ccc(OCc2ccc(C(=O)Nc3c(C)nn(Cc4c(F)c(F)c(F)c(F)c4F)c3C)o2)c([N+](=O)[O-])c1
InChIInChI=1S/C25H19F5N4O5/c1-11-4-6-17(16(8-11)34(36)37)38-10-14-5-7-18(39-14)25(35)31-24-12(2)32-33(13(24)3)9-15-19(26)21(28)23(30)22(29)20(15)27/h4-8H,9-10H2,1-3H3,(H,31,35)
InChIKeyZPBCHNWAYMMBCN-UHFFFAOYSA-N
MW550.44 g/mol
LogP5.88
Rot. Bonds8

About N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-5-[(4-methyl-2-nitrophenoxy)methyl]furan-2-carboxamide

N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-5-[(4-methyl-2-nitrophenoxy)methyl]furan-2-carboxamide (PubChem CID 4161838) has the molecular formula C25H19F5N4O5 and a molecular weight of 550.44 g/mol. Its IUPAC name is N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-5-[(4-methyl-2-nitrophenoxy)methyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-5-[(4-methyl-2-nitrophenoxy)methyl]furan-2-carboxamide
PubChem CID4161838
Molecular FormulaC25H19F5N4O5
Molecular Weight550.44 g/mol
Exact Mass550.13
IUPAC NameN-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-5-[(4-methyl-2-nitrophenoxy)methyl]furan-2-carboxamide
SMILESCc1ccc(OCc2ccc(C(=O)Nc3c(C)nn(Cc4c(F)c(F)c(F)c(F)c4F)c3C)o2)c([N+](=O)[O-])c1
InChIInChI=1S/C25H19F5N4O5/c1-11-4-6-17(16(8-11)34(36)37)38-10-14-5-7-18(39-14)25(35)31-24-12(2)32-33(13(24)3)9-15-19(26)21(28)23(30)22(29)20(15)27/h4-8H,9-10H2,1-3H3,(H,31,35)
InChIKeyZPBCHNWAYMMBCN-UHFFFAOYSA-N
XLogP5.88
TPSA112.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.44
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[3,5-dimethyl-1-(2,3,4,5,6-pentafluorobenzyl)-1H-pyrazol-4-yl]-5-[(4-fluorophenoxy)methyl]-2-furamide
CID 4056152
5-[(3,5-dimethyl-4-nitro-1-pyrazolyl)methyl]-N-[(4-methoxyphenyl)methyl]-2-furancarboxamide
CID 1017819
5-[(2-chlorophenoxy)methyl]-N-[3,5-dimethyl-1-(2,3,4,5,6-pentafluorobenzyl)-1H-pyrazol-4-yl]-2-furamide
CID 5075156
5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[2-fluoro-5-(trifluoromethyl)phenyl]furan-2-carboxamide
CID 998562
2-Furancarboxamide, N-(1-((2-fluorophenyl)methyl)-1H-pyrazol-3-yl)-5-((4-methyl-2-nitrophenoxy)methyl)-
CID 1231822
N-[2-fluoro-5-(trifluoromethyl)phenyl]-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide
CID 3690415
N-{4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]phenyl}-5-[(4-fluorophenoxy)methyl]-2-furamide
CID 4529938
5-[(2-nitrophenoxy)methyl]-N-{1-[(2,2,2-trifluoroethoxy)methyl]-1H-pyrazol-4-yl}furan-2-carboxamide
CID 19584575
5-[(3,5-dimethylpyrazol-1-yl)methyl]-N-(2-methoxy-5-methylphenyl)furan-2-carboxamide
CID 1225772
5-[(2,4-difluorophenoxy)methyl]-N-[2-(5-methyl-3-nitro-1H-pyrazol-1-yl)ethyl]furan-2-carboxamide
CID 4865246
5-[(2,4-difluorophenoxy)methyl]-N-[2-(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)ethyl]furan-2-carboxamide
CID 4865401
N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-5-[(4-fluorophenoxy)methyl]furan-2-carboxamide
CID 19281934

Frequently Asked Questions

What is the IUPAC name of N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-5-[(4-methyl-2-nitrophenoxy)methyl]furan-2-carboxamide?
The IUPAC name of N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-5-[(4-methyl-2-nitrophenoxy)methyl]furan-2-carboxamide (CID 4161838) is N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-5-[(4-methyl-2-nitrophenoxy)methyl]furan-2-carboxamide.
What is the SMILES notation for N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-5-[(4-methyl-2-nitrophenoxy)methyl]furan-2-carboxamide?
The canonical SMILES for N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-5-[(4-methyl-2-nitrophenoxy)methyl]furan-2-carboxamide is Cc1ccc(OCc2ccc(C(=O)Nc3c(C)nn(Cc4c(F)c(F)c(F)c(F)c4F)c3C)o2)c([N+](=O)[O-])c1.
What is the InChIKey of N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-5-[(4-methyl-2-nitrophenoxy)methyl]furan-2-carboxamide?
The InChIKey is ZPBCHNWAYMMBCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F5N4O5/c1-11-4-6-17(16(8-11)34(36)37)38-10-14-5-7-18(39-14)25(35)31-24-12(2)32-33(13(24)3)9-15-19(26)21(28)23(30)22(29)20(15)27/h4-8H,9-10H2,1-3H3,(H,31,35).
What are the key properties of N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-5-[(4-methyl-2-nitrophenoxy)methyl]furan-2-carboxamide?
N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-5-[(4-methyl-2-nitrophenoxy)methyl]furan-2-carboxamide has a molecular weight of 550.44 g/mol, XLogP of 5.88, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-5-[(4-methyl-2-nitrophenoxy)methyl]furan-2-carboxamide is sourced from PubChem (CID 4161838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).